N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide

C24H25N3O4 — CID 91636763

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
SMILESCc1cc(=O)oc2cc(OCC(=O)N[C@@H](CC(C)C)c3nc4ccccc4[nH]3)ccc12
InChIInChI=1S/C24H25N3O4/c1-14(2)10-20(24-26-18-6-4-5-7-19(18)27-24)25-22(28)13-30-16-8-9-17-15(3)11-23(29)31-21(17)12-16/h4-9,11-12,14,20H,10,13H2,1-3H3,(H,25,28)(H,26,27)/t20-/m0/s1
InChIKeyLCJOSOBVERODAQ-FQEVSTJZSA-N
MW419.48 g/mol
LogP4.26
Rot. Bonds7

About N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide (PubChem CID 91636763) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
PubChem CID91636763
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
SMILESCc1cc(=O)oc2cc(OCC(=O)N[C@@H](CC(C)C)c3nc4ccccc4[nH]3)ccc12
InChIInChI=1S/C24H25N3O4/c1-14(2)10-20(24-26-18-6-4-5-7-19(18)27-24)25-22(28)13-30-16-8-9-17-15(3)11-23(29)31-21(17)12-16/h4-9,11-12,14,20H,10,13H2,1-3H3,(H,25,28)(H,26,27)/t20-/m0/s1
InChIKeyLCJOSOBVERODAQ-FQEVSTJZSA-N
XLogP4.26
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 78806700
N-[(2S)-5-methylhexan-2-yl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 7688955
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7967936
2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 3782124
2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 4668968
N-[1-(3,4-dichlorophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 42900895
2-[2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoylamino]-2-phenylacetic acid
CID 73399461
N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-4-(methylamino)butanamide
CID 119836758
N-[1-(4-bromophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16548257
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
N'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-2-(4-methylphenoxy)acetohydrazide
CID 19166677

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide (CID 91636763) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide is Cc1cc(=O)oc2cc(OCC(=O)N[C@@H](CC(C)C)c3nc4ccccc4[nH]3)ccc12.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
The InChIKey is LCJOSOBVERODAQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-14(2)10-20(24-26-18-6-4-5-7-19(18)27-24)25-22(28)13-30-16-8-9-17-15(3)11-23(29)31-21(17)12-16/h4-9,11-12,14,20H,10,13H2,1-3H3,(H,25,28)(H,26,27)/t20-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide has a molecular weight of 419.48 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide is sourced from PubChem (CID 91636763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).